(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H36ClN6O10S2+ — CID 58373685

About (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58373685) has the molecular formula C31H36ClN6O10S2+ and a molecular weight of 752.25 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 58373685
• Molecular Formula: C31H36ClN6O10S2+
• Molecular Weight: 752.25 g/mol
• Exact Mass: 751.16
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4)CCCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C31H35ClN6O10S2/c1-15(29(44)45)48-36-22(23-25(32)50-31(33)35-23)21(41)12-18-27(43)37-24(30(46)47)17(14-49-28(18)37)13-38(8-3-2-4-9-38)10-7-34-26(42)16-5-6-19(39)20(40)11-16/h5-6,11,15,18,28H,2-4,7-10,12-14H2,1H3,(H6-,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t15-,18+,28+/m0/s1
• InChIKey: IBYCKWSPJNQCKX-YEGXZQIXSA-O
• XLogP: 2.24
• TPSA: 242.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.25
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58373685) is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4)CCCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IBYCKWSPJNQCKX-YEGXZQIXSA-O. The full InChI is InChI=1S/C31H35ClN6O10S2/c1-15(29(44)45)48-36-22(23-25(32)50-31(33)35-23)21(41)12-18-27(43)37-24(30(46)47)17(14-49-28(18)37)13-38(8-3-2-4-9-38)10-7-34-26(42)16-5-6-19(39)20(40)11-16/h5-6,11,15,18,28H,2-4,7-10,12-14H2,1H3,(H6-,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t15-,18+,28+/m0/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 752.25 g/mol, XLogP of 2.24, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58373685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).